General Information of the Compound
| Compound ID |
CP0429863
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| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-benzoylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
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| Synonyms |
CHEMBL1076612
[Bpa1]AngII
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| Structure |
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| Formula |
C62H79N13O11
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| Molecular Weight |
1182.394
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(cc1)C(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C62H79N13O11/c1-5-37(4)52(59(83)71-48(33-43-34-66-35-68-43)60(84)75-29-13-19-50(75)57(81)72-49(61(85)86)32-38-14-8-6-9-15-38)74-56(80)47(31-40-22-26-44(76)27-23-40)70-58(82)51(36(2)3)73-55(79)46(18-12-28-67-62(64)65)69-54(78)45(63)30-39-20-24-42(25-21-39)53(77)41-16-10-7-11-17-41/h6-11,14-17,20-27,34-37,45-52,76H,5,12-13,18-19,28-33,63H2,1-4H3,(H,66,68)(H,69,78)(H,70,82)(H,71,83)(H,72,81)(H,73,79)(H,74,80)(H,85,86)(H4,64,65,67)/t37-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
SSPYRQDCPZQEBX-LWJOARRHSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Clinical Information about the Compound